"""
Parameters for UFF4MOF.
"""
UFF4MOF_DATA = {
    # Atom, r1, theta0, x1, D1, zeta, Z1, Vi, Uj, Xi, Hard, Radius
    "Du": (0.01, 180, 0.4, 5000, 12, 10, 0, 0, 9.66, 14.92, 0.7),
    "H_": (0.354, 180, 2.886, 0.044, 12, 0.712, 0, 0, 4.528, 6.9452, 0.371),
    "H_b": (0.46, 83.5, 2.886, 0.044, 12, 0.712, 0, 0, 4.528, 6.9452, 0.371),
    "He4+4": (0.849, 90, 2.362, 0.056, 15.24, 0.098, 0, 0, 9.66, 14.92, 1.3),
    "Li": (1.336, 180, 2.451, 0.025, 12, 1.026, 0, 2, 3.006, 2.386, 1.557),
    "Be3+2": (1.074, 109.47, 2.745, 0.085, 12, 1.565, 0, 2, 4.877, 4.443, 1.24),
    "B_3": (0.838, 109.47, 4.083, 0.18, 12.052, 1.755, 0, 2, 5.11, 4.75, 0.822),
    "B_2": (0.828, 120, 4.083, 0.18, 12.052, 1.755, 0, 2, 5.11, 4.75, 0.822),
    "C_3": (0.757, 109.47, 3.851, 0.105, 12.73, 1.912, 2.119, 2, 5.343, 5.063, 0.759),
    "C_R": (0.729, 120, 3.851, 0.105, 12.73, 1.912, 0, 2, 5.343, 5.063, 0.759),
    "C_2": (0.732, 120, 3.851, 0.105, 12.73, 1.912, 0, 2, 5.343, 5.063, 0.759),
    "C_1": (0.706, 180, 3.851, 0.105, 12.73, 1.912, 0, 2, 5.343, 5.063, 0.759),
    "N_3": (0.7, 106.7, 3.66, 0.069, 13.407, 2.544, 0.45, 2, 6.899, 5.88, 0.715),
    "N_R": (0.699, 120, 3.66, 0.069, 13.407, 2.544, 0, 2, 6.899, 5.88, 0.715),
    "N_2": (0.685, 111.2, 3.66, 0.069, 13.407, 2.544, 0, 2, 6.899, 5.88, 0.715),
    "N_1": (0.656, 180, 3.66, 0.069, 13.407, 2.544, 0, 2, 6.899, 5.88, 0.715),
    "O_3": (0.658, 104.51, 3.5, 0.06, 14.085, 2.3, 0.018, 2, 8.741, 6.682, 0.669),
    "O_3_z": (0.528, 146, 3.5, 0.06, 14.085, 2.3, 0.018, 2, 8.741, 6.682, 0.669),
    "O_3_M": (0.658, 109.47, 3.5, 0.06, 14.085, 2.3, 0.018, 2, 8.741, 6.682, 0.669),
    "O_R": (0.68, 110, 3.5, 0.06, 14.085, 2.3, 0, 2, 8.741, 6.682, 0.669),
    "O_2": (0.634, 120, 3.5, 0.06, 14.085, 2.3, 0, 2, 8.741, 6.682, 0.669),
    "O_1": (0.639, 180, 3.5, 0.06, 14.085, 2.3, 0, 2, 8.741, 6.682, 0.669),
    "F_": (0.668, 180, 3.364, 0.05, 14.762, 1.735, 0, 2, 10.874, 7.474, 0.706),
    "Ne4+4": (0.92, 90, 3.243, 0.042, 15.44, 0.194, 0, 2, 11.04, 10.55, 1.768),
    "Na": (1.539, 180, 2.983, 0.03, 12, 1.081, 0, 1.25, 2.843, 2.296, 2.085),
    "Mg3+2": (1.421, 109.47, 3.021, 0.111, 12, 1.787, 0, 1.25, 3.951, 3.693, 1.5),
    "Mg6": (1.421, 90, 3.021, 0.111, 12, 1.787, 0, 1.25, 3.951, 3.693, 1.5),
    "Al3": (1.244, 109.47, 4.499, 0.505, 11.278, 1.792, 0, 1.25, 4.06, 3.59, 1.201),
    "Si3": (1.117, 109.47, 4.295, 0.402, 12.175, 2.323, 1.225, 1.25, 4.168, 3.487, 1.176),
    "P_3+3": (1.101, 93.8, 4.147, 0.305, 13.072, 2.863, 2.4, 1.25, 5.463, 4, 1.102),
    "P_3+5": (1.056, 109.47, 4.147, 0.305, 13.072, 2.863, 2.4, 1.25, 5.463, 4, 1.102),
    "P_3+q": (1.056, 109.47, 4.147, 0.305, 13.072, 2.863, 2.4, 1.25, 5.463, 4, 1.102),
    "S_3+2": (1.064, 92.1, 4.035, 0.274, 13.969, 2.703, 0.484, 1.25, 6.928, 4.486, 1.047),
    "S_3+4": (1.049, 103.2, 4.035, 0.274, 13.969, 2.703, 0.484, 1.25, 6.928, 4.486, 1.047),
    "S_3+6": (1.027, 109.47, 4.035, 0.274, 13.969, 2.703, 0.484, 1.25, 6.928, 4.486, 1.047),
    "S_R": (1.077, 92.2, 4.035, 0.274, 13.969, 2.703, 0, 1.25, 6.928, 4.486, 1.047),
    "S_2": (0.854, 120, 4.035, 0.274, 13.969, 2.703, 0, 1.25, 6.928, 4.486, 1.047),
    "Cl": (1.044, 180, 3.947, 0.227, 14.866, 2.348, 0, 1.25, 8.564, 4.946, 0.994),
    "Ar4+4": (1.032, 90, 3.868, 0.185, 15.763, 0.3, 0, 1.25, 9.465, 6.355, 2.108),
    "K_": (1.953, 180, 3.812, 0.035, 12, 1.165, 0, 0.7, 2.421, 1.92, 2.586),
    "Ca6+2": (1.761, 90, 3.399, 0.238, 12, 2.141, 0, 0.7, 3.231, 2.88, 2),
    "Sc3+3": (1.513, 109.47, 3.295, 0.019, 12, 2.592, 0, 0.7, 3.395, 3.08, 1.75),
    "Ti3+4": (1.412, 109.47, 3.175, 0.017, 12, 2.659, 0, 0.7, 3.47, 3.38, 1.607),
    "Ti6+4": (1.412, 90, 3.175, 0.017, 12, 2.659, 0, 0.7, 3.47, 3.38, 1.607),
    "V_3+5": (1.402, 109.47, 3.144, 0.016, 12, 2.679, 0, 0.7, 3.65, 3.41, 1.47),
    "Cr6+3": (1.345, 90, 3.023, 0.015, 12, 2.463, 0, 0.7, 3.415, 3.865, 1.402),
    "Mn6+2": (1.382, 90, 2.961, 0.013, 12, 2.43, 0, 0.7, 3.325, 4.105, 1.533),
    "Fe3+2": (1.27, 109.47, 2.912, 0.013, 12, 2.43, 0, 0.7, 3.76, 4.14, 1.393),
    "Fe6+2": (1.335, 90, 2.912, 0.013, 12, 2.43, 0, 0.7, 3.76, 4.14, 1.393),
    "Co6+3": (1.241, 90, 2.872, 0.014, 12, 2.43, 0, 0.7, 4.105, 4.175, 1.406),
    "Ni4+2": (1.164, 90, 2.834, 0.015, 12, 2.43, 0, 0.7, 4.465, 4.205, 1.398),
    "Cu3+1": (1.302, 109.47, 3.495, 0.005, 12, 1.756, 0, 0.7, 4.2, 4.22, 1.434),
    "Zn3+2": (1.193, 109.47, 2.763, 0.124, 12, 1.308, 0, 0.7, 5.106, 4.285, 1.4),
    "Ga3+3": (1.26, 109.47, 4.383, 0.415, 11, 1.821, 0, 0.7, 3.641, 3.16, 1.211),
    "Ge3": (1.197, 109.47, 4.28, 0.379, 12, 2.789, 0.701, 0.7, 4.051, 3.438, 1.189),
    "As3+3": (1.211, 92.1, 4.23, 0.309, 13, 2.864, 1.5, 0.7, 5.188, 3.809, 1.204),
    "Se3+2": (1.19, 90.6, 4.205, 0.291, 14, 2.764, 0.335, 0.7, 6.428, 4.131, 1.224),
    "Br": (1.192, 180, 4.189, 0.251, 15, 2.519, 0, 0.7, 7.79, 4.425, 1.141),
    "Kr4+4": (1.147, 90, 4.141, 0.22, 16, 0.452, 0, 0.7, 8.505, 5.715, 2.27),
    "Rb": (2.26, 180, 4.114, 0.04, 12, 1.592, 0, 0.2, 2.331, 1.846, 2.77),
    "Sr6+2": (2.052, 90, 3.641, 0.235, 12, 2.449, 0, 0.2, 3.024, 2.44, 2.415),
    "Y_3+3": (1.698, 109.47, 3.345, 0.072, 12, 3.257, 0, 0.2, 3.83, 2.81, 1.998),
    "Zr3+4": (1.564, 109.47, 3.124, 0.069, 12, 3.667, 0, 0.2, 3.4, 3.55, 1.758),
    "Nb3+5": (1.473, 109.47, 3.165, 0.059, 12, 3.618, 0, 0.2, 3.55, 3.38, 1.603),
    "Mo6+6": (1.467, 90, 3.052, 0.056, 12, 3.4, 0, 0.2, 3.465, 3.755, 1.53),
    "Mo3+6": (1.484, 109.47, 3.052, 0.056, 12, 3.4, 0, 0.2, 3.465, 3.755, 1.53),
    "Tc6+5": (1.322, 90, 2.998, 0.048, 12, 3.4, 0, 0.2, 3.29, 3.99, 1.5),
    "Ru6+2": (1.478, 90, 2.963, 0.056, 12, 3.4, 0, 0.2, 3.575, 4.015, 1.5),
    "Rh6+3": (1.332, 90, 2.929, 0.053, 12, 3.5, 0, 0.2, 3.975, 4.005, 1.509),
    "Pd4+2": (1.338, 90, 2.899, 0.048, 12, 3.21, 0, 0.2, 4.32, 4, 1.544),
    "Ag1+1": (1.386, 180, 3.148, 0.036, 12, 1.956, 0, 0.2, 4.436, 3.134, 1.622),
    "Cd3+2": (1.403, 109.47, 2.848, 0.228, 12, 1.65, 0, 0.2, 5.034, 3.957, 1.6),
    "In3+3": (1.459, 109.47, 4.463, 0.599, 11, 2.07, 0, 0.2, 3.506, 2.896, 1.404),
    "Sn3": (1.398, 109.47, 4.392, 0.567, 12, 2.961, 0.199, 0.2, 3.987, 3.124, 1.354),
    "Sb3+3": (1.407, 91.6, 4.42, 0.449, 13, 2.704, 1.1, 0.2, 4.899, 3.342, 1.404),
    "Te3+2": (1.386, 90.25, 4.47, 0.398, 14, 2.882, 0.3, 0.2, 5.816, 3.526, 1.38),
    "I_": (1.382, 180, 4.5, 0.339, 15, 2.65, 0, 0.2, 6.822, 3.762, 1.333),
    "Xe4+4": (1.267, 90, 4.404, 0.332, 12, 0.556, 0, 0.2, 7.595, 4.975, 2.459),
    "Cs": (2.57, 180, 4.517, 0.045, 12, 1.573, 0, 0.1, 2.183, 1.711, 2.984),
    "Ba6+2": (2.277, 90, 3.703, 0.364, 12, 2.727, 0, 0.1, 2.814, 2.396, 2.442),
    "La3+3": (1.943, 109.47, 3.522, 0.017, 12, 3.3, 0, 0.1, 2.8355, 2.7415, 2.071),
    "Ce6+3": (1.841, 90, 3.556, 0.013, 12, 3.3, 0, 0.1, 2.774, 2.692, 1.925),
    "Pr6+3": (1.823, 90, 3.606, 0.01, 12, 3.3, 0, 0.1, 2.858, 2.564, 2.007),
    "Nd6+3": (1.816, 90, 3.575, 0.01, 12, 3.3, 0, 0.1, 2.8685, 2.6205, 2.007),
    "Pm6+3": (1.801, 90, 3.547, 0.009, 12, 3.3, 0, 0.1, 2.881, 2.673, 2),
    "Sm6+3": (1.78, 90, 3.52, 0.008, 12, 3.3, 0, 0.1, 2.9115, 2.7195, 1.978),
    "Eu6+3": (1.771, 90, 3.493, 0.008, 12, 3.3, 0, 0.1, 2.8785, 2.7875, 2.227),
    "Gd6+3": (1.735, 90, 3.368, 0.009, 12, 3.3, 0, 0.1, 3.1665, 2.9745, 1.968),
    "Tb6+3": (1.732, 90, 3.451, 0.007, 12, 3.3, 0, 0.1, 3.018, 2.834, 1.954),
    "Dy6+3": (1.71, 90, 3.428, 0.007, 12, 3.3, 0, 0.1, 3.0555, 2.8715, 1.934),
    "Ho6+3": (1.696, 90, 3.409, 0.007, 12, 3.416, 0, 0.1, 3.127, 2.891, 1.925),
    "Er6+3": (1.673, 90, 3.391, 0.007, 12, 3.3, 0, 0.1, 3.1865, 2.9145, 1.915),
    "Tm6+3": (1.66, 90, 3.374, 0.006, 12, 3.3, 0, 0.1, 3.2514, 2.9329, 2),
    "Yb6+3": (1.637, 90, 3.355, 0.228, 12, 2.618, 0, 0.1, 3.2889, 2.965, 2.158),
    "Lu6+3": (1.671, 90, 3.64, 0.041, 12, 3.271, 0, 0.1, 2.9629, 2.4629, 1.896),
    "Hf3+4": (1.611, 109.47, 3.141, 0.072, 12, 3.921, 0, 0.1, 3.7, 3.4, 1.759),
    "Ta3+5": (1.511, 109.47, 3.17, 0.081, 12, 4.075, 0, 0.1, 5.1, 2.85, 1.605),
    "W_6+6": (1.392, 90, 3.069, 0.067, 12, 3.7, 0, 0.1, 4.63, 3.31, 1.538),
    "W_3+4": (1.526, 109.47, 3.069, 0.067, 12, 3.7, 0, 0.1, 4.63, 3.31, 1.538),
    "W_3+6": (1.38, 109.47, 3.069, 0.067, 12, 3.7, 0, 0.1, 4.63, 3.31, 1.538),
    "Re6+5": (1.372, 90, 2.954, 0.066, 12, 3.7, 0, 0.1, 3.96, 3.92, 1.6),
    "Re3+7": (1.314, 109.47, 2.954, 0.066, 12, 3.7, 0, 0.1, 3.96, 3.92, 1.6),
    "Os6+6": (1.372, 90, 3.12, 0.037, 12, 3.7, 0, 0.1, 5.14, 3.63, 1.7),
    "Ir6+3": (1.371, 90, 2.84, 0.073, 12, 3.731, 0, 0.1, 5, 4, 1.866),
    "Pt4+2": (1.364, 90, 2.754, 0.08, 12, 3.382, 0, 0.1, 4.79, 4.43, 1.557),
    "Au4+3": (1.262, 90, 3.293, 0.039, 12, 2.625, 0, 0.1, 4.894, 2.586, 1.618),
    "Hg1+2": (1.34, 180, 2.705, 0.385, 12, 1.75, 0, 0.1, 6.27, 4.16, 1.6),
    "Tl3+3": (1.518, 120, 4.347, 0.68, 11, 2.068, 0, 0.1, 3.2, 2.9, 1.53),
    "Pb3": (1.459, 109.47, 4.297, 0.663, 12, 2.846, 0.1, 0.1, 3.9, 3.53, 1.444),
    "Bi3+3": (1.512, 90, 4.37, 0.518, 13, 2.47, 1, 0.1, 4.69, 3.74, 1.514),
    "Po3+2": (1.5, 90, 4.709, 0.325, 14, 2.33, 0.3, 0.1, 4.21, 4.21, 1.48),
    "At": (1.545, 180, 4.75, 0.284, 15, 2.24, 0, 0.1, 4.75, 4.75, 1.47),
    "Rn4+4": (1.42, 90, 4.765, 0.248, 16, 0.583, 0, 0.1, 5.37, 5.37, 2.2),
    "Fr": (2.88, 180, 4.9, 0.05, 12, 1.847, 0, 0, 2, 2, 2.3),
    "Ra6+2": (2.512, 90, 3.677, 0.404, 12, 2.92, 0, 0, 2.843, 2.434, 2.2),
    "Ac6+3": (1.983, 90, 3.478, 0.033, 12, 3.9, 0, 0, 2.835, 2.835, 2.108),
    "Th6+4": (1.721, 90, 3.396, 0.026, 12, 4.202, 0, 0, 3.175, 2.905, 2.018),
    "Pa6+4": (1.711, 90, 3.424, 0.022, 12, 3.9, 0, 0, 2.985, 2.905, 1.8),
    "U_6+4": (1.684, 90, 3.395, 0.022, 12, 3.9, 0, 0, 3.341, 2.853, 1.713),
    "Np6+4": (1.666, 90, 3.424, 0.019, 12, 3.9, 0, 0, 3.549, 2.717, 1.8),
    "Pu6+4": (1.657, 90, 3.424, 0.016, 12, 3.9, 0, 0, 3.243, 2.819, 1.84),
    "Am6+4": (1.66, 90, 3.381, 0.014, 12, 3.9, 0, 0, 2.9895, 3.0035, 1.942),
    "Cm6+3": (1.801, 90, 3.326, 0.013, 12, 3.9, 0, 0, 2.8315, 3.1895, 1.9),
    "Bk6+3": (1.761, 90, 3.339, 0.013, 12, 3.9, 0, 0, 3.1935, 3.0355, 1.9),
    "Cf6+3": (1.75, 90, 3.313, 0.013, 12, 3.9, 0, 0, 3.197, 3.101, 1.9),
    "Es6+3": (1.724, 90, 3.299, 0.012, 12, 3.9, 0, 0, 3.333, 3.089, 1.9),
    "Fm6+3": (1.712, 90, 3.286, 0.012, 12, 3.9, 0, 0, 3.4, 3.1, 1.9),
    "Md6+3": (1.689, 90, 3.274, 0.011, 12, 3.9, 0, 0, 3.47, 3.11, 1.9),
    "No6+3": (1.679, 90, 3.248, 0.011, 12, 3.9, 0, 0, 3.475, 3.175, 1.9),
    "Lw6+3": (1.698, 90, 3.236, 0.011, 12, 3.9, 0, 0, 3.5, 3.2, 1.9),
    # new terms
    "O_3_f": (0.634, 109.47, 3.5, 0.06, 14.085, 2.3, 0.018, 2, 8.741, 6.682, 0.669),
    "O_2_z": (0.528, 120.0,  3.5, 0.06, 14.085, 2.3, 0, 2, 8.741, 6.682, 0.669),
    "Al6+3": (1.22,   90.0,  4.499, 0.505, 11.278, 1.792, 0, 1.25, 4.06, 3.59, 1.201),
    "Sc6+3": (1.44, 90.0, 3.295, 0.019, 12.0, 2.595, 0, 0.7, 3.395, 3.08, 1.75),
    "Ti4+2": (1.38, 90.0, 3.175, 0.017, 12.0, 2.659, 0, 0.7, 3.47, 3.38, 1.607),
    "V_4+2": (1.18, 90.0, 3.144, 0.016, 12.0, 2.679, 0, 0.7, 3.65, 3.41, 1.47),
    "V_6+3": (1.30, 90.0, 3.144, 0.016, 12.0, 2.679, 0, 0.7, 3.65, 3.41, 1.47),
    "Cr4+2": (1.10, 90.0, 3.023, 0.015, 12.0, 2.463, 0, 0.7, 3.415, 3.865, 1.402),
    "Cr6f3": (1.28, 90.0, 3.023, 0.015, 12.0, 2.463, 0, 0.7, 3.415, 3.865, 1.402),
    "Mn6+3": (1.34, 90.0, 2.961, 0.013, 12.0, 2.43, 0, 0.7, 3.325, 4.105, 1.533),
    "Mn4+2": (1.26, 90.0, 2.961, 0.013, 12.0, 2.43, 0, 0.7, 3.325, 4.105, 1.533),
    "Fe6+3": (1.32, 90.0, 2.912, 0.013, 12.0, 2.43, 0, 0.7, 3.76, 4.14, 1.393),
    "Fe4+2": (1.10, 90.0, 2.912, 0.013, 12.0, 2.43, 0, 0.7, 3.76, 4.14, 1.393),
    "Co3+2": (1.24, 109.47, 2.872, 0.014, 12.0, 1.308, 0, 0.7, 4.105, 4.175, 1.406),
    "Co4+2": (1.16, 90.0, 2.872, 0.014, 12.0, 1.308, 0, 0.7, 4.105, 4.175, 1.406),
    "Cu4+2": (1.28, 90.0, 3.495, 0.005, 12.0, 2.43, 0, 0.7, 4.2, 4.22, 1.434),
    "Zn4+2": (1.34, 90.0, 2.763, 0.124, 12.0, 1.308, 0, 0.7, 5.106, 4.285, 1.4),
    "Zn3f2": (1.24, 109.47, 2.763, 0.124, 12.0, 1.308, 0, 0.7, 5.106, 4.285, 1.4),
    # Exension as of 2016 : Coupry, D. E., Addicoat, M. A. & Heine, T.
    #                      Extension of the Universal Force Field for Metal-Organic Frameworks.
    #                      J. Chem. Theory Comput. 12, 5215-5225 (2016).
    # dx.doi.org/10.1021/acs.jctc.6b00664
    # Atom, r1, theta0, x1, D1, zeta, Z1, Vi, Uj, Xi, Hard, Radius
    "Li3f2": (1.28, 109.47, 2.451, 0.025, 12, 1.026, 0, 2, 3.006, 2.386, 1.557), # CN 4
    "Na3f2": (1.623, 109.47, 2.983, 0.03, 12, 1.081, 0, 1.25, 2.843, 2.296, 2.085), # CN 4
    "Na4f2": (1.79, 90.0, 2.983, 0.03, 12, 1.081, 0, 1.25, 2.843, 2.296, 2.085), # CN 4
    "Mg6f3": (1.525, 90.0, 3.021, 0.111, 12, 1.787, 0, 1.25, 3.951, 3.693, 1.5), # CN 6
    "Al3f2": (1.28, 109.47, 4.499, 0.505, 11.278, 1.792, 0, 1.25, 4.06, 3.59, 1.201), # CN 4
    "K_3f2": (2.38, 109.47, 3.812, 0.035, 12, 1.165, 0, 0.7, 2.421, 1.92, 2.586),  # CN 4
    "K_4f2": (2.01, 90.0, 3.812, 0.035, 12, 1.165, 0, 0.7, 2.421, 1.92, 2.586),  # CN 4
    "Ca3f2": (1.705, 109.47, 3.399, 0.238, 12, 2.141, 0, 0.7, 3.231, 2.88, 2), # CN 4
    "V_3f2": (1.12, 109.47, 3.144, 0.016, 12, 2.679, 0, 0.7, 3.65, 3.41, 1.47), # CN 4
    "Mn1f1": (1.38, 180.0, 2.961, 0.013, 12, 2.43, 0, 0.7, 3.325, 4.105, 1.533), # CN 2
    "Mn3f2": (1.18, 109.47, 2.961, 0.013, 12, 2.43, 0, 0.7, 3.325, 4.105, 1.533), # CN 4
    "Mn8f4": (1.52, 109.47, 2.961, 0.013, 12, 2.43, 0, 0.7, 3.325, 4.105, 1.533), # CN 8
    "Co1f1": (1.28, 180.0, 2.872, 0.014, 12, 2.43, 0, 0.7, 4.105, 4.175, 1.406), # CN 2
    "Cu1f1": (1.24, 180.0, 3.495, 0.005, 12, 1.756, 0, 0.7, 4.2, 4.22, 1.434), # CN 2
    "Cu2f2": (1.11, 120.0, 3.495, 0.005, 12, 1.756, 0, 0.7, 4.2, 4.22, 1.434), # CN 3
    "Cu3f2": (1.19, 109.47, 3.495, 0.005, 12, 1.756, 0, 0.7, 4.2, 4.22, 1.434), # CN 4
    "Zn1f1": (1.30, 180.0, 2.763, 0.124, 12, 1.308, 0, 0.7, 5.106, 4.285, 1.4), # CN 2
    "Zn2f2": (1.30, 120.0, 2.763, 0.124, 12, 1.308, 0, 0.7, 5.106, 4.285, 1.4), # CN 3
    "Ga3f2": (1.15, 109.47, 4.383, 0.415, 11, 1.821, 0, 0.7, 3.641, 3.16, 1.211), # CN 4
    "Ga6f3": (1.48, 90.0, 4.383, 0.415, 11, 1.821, 0, 0.7, 3.641, 3.16, 1.211), # CN 6
    "Sr8f4": (1.82, 109.47, 3.641, 0.235, 12, 2.449, 0, 0.2, 3.024, 2.44, 2.415), # CN 8
    "Y_6f3": (1.60, 90.0, 3.345, 0.072, 12, 3.257, 0, 0.2, 3.83, 2.81, 1.998), # CN 6
    "Y_8f4": (1.68, 109.47, 3.345, 0.072, 12, 3.257, 0, 0.2, 3.83, 2.81, 1.998), # CN 8
    "Zr8f4": (1.68, 109.47, 3.124, 0.069, 12, 3.667, 0, 0.2, 3.4, 3.55, 1.758), # CN 8
    "Nb8f4": (1.37, 109.47, 3.165, 0.059, 12, 3.618, 0, 0.2, 3.55, 3.38, 1.603), # CN 8
    "Mo3f2": (1.24, 109.47, 3.052, 0.056, 12, 3.4, 0, 0.2, 3.465, 3.755, 1.53), # CN 4 (is 8 in paper, but received e-mail confirmation from Dr. Addicoat) 
    "Mo4f2": (1.40, 90.0, 3.052, 0.056, 12, 3.4, 0, 0.2, 3.465, 3.755, 1.53), # CN 4
    "Mo8f4": (1.28, 109.47, 3.052, 0.056, 12, 3.4, 0, 0.2, 3.465, 3.755, 1.53), # CN 8
    "Tc4f2": (1.32, 90, 2.998, 0.048, 12, 3.4, 0, 0.2, 3.29, 3.99, 1.5), # CN 4
    "Ru4f2": (1.32, 90, 2.963, 0.056, 12, 3.4, 0, 0.2, 3.575, 4.015, 1.5), # CN 4
    "Pd6f3": (1.19, 90, 2.899, 0.048, 12, 3.21, 0, 0.2, 4.32, 4, 1.544), # CN 6
    "Ag1f1": (1.22, 180, 3.148, 0.036, 12, 1.956, 0, 0.2, 4.436, 3.134, 1.622), # CN 2
    "Ag2f2": (1.34, 120, 3.148, 0.036, 12, 1.956, 0, 0.2, 4.436, 3.134, 1.622), # CN 3
    "Ag3f2": (1.48, 109.47, 3.148, 0.036, 12, 1.956, 0, 0.2, 4.436, 3.134, 1.622), # CN 4
    "Ag4f2": (1.51, 90.0, 3.148, 0.036, 12, 1.956, 0, 0.2, 4.436, 3.134, 1.622), # CN 4
    "Cd1f1": (1.40, 180.0, 2.848, 0.228, 12, 1.65, 0, 0.2, 5.034, 3.957, 1.6), # CN 2
    "Cd3f2": (1.29, 109.47, 2.848, 0.228, 12, 1.65, 0, 0.2, 5.034, 3.957, 1.6), # CN 4
    "Cd4f2": (1.46, 90.0, 2.848, 0.228, 12, 1.65, 0, 0.2, 5.034, 3.957, 1.6), # CN 4
    "Cd8f4": (1.64, 109.47, 2.848, 0.228, 12, 1.65, 0, 0.2, 5.034, 3.957, 1.6), # CN 8
    "In3f2": (1.33, 109.47, 4.463, 0.599, 11, 2.07, 0, 0.2, 3.506, 2.896, 1.404), # CN 4
    "In6f3": (1.53, 90.0, 4.463, 0.599, 11, 2.07, 0, 0.2, 3.506, 2.896, 1.404), # CN 6
    "In8f4": (1.53, 109.47, 4.463, 0.599, 11, 2.07, 0, 0.2, 3.506, 2.896, 1.404), # CN 8
    "Ba3f2": (2.04, 109.47, 3.703, 0.364, 12, 2.727, 0, 0.1, 2.814, 2.396, 2.442), # CN 4
    "La8f4": (1.66, 109.47, 3.522, 0.017, 12, 3.3, 0, 0.1, 2.8355, 2.7415, 2.071), # CN 8
    "Ce8f4": (1.76, 109.47, 3.556, 0.013, 12, 3.3, 0, 0.1, 2.774, 2.692, 1.925), # CN 8
    "Pr8f4": (1.83, 109.47, 3.606, 0.01, 12, 3.3, 0, 0.1, 2.858, 2.564, 2.007), # CN 8
    "Nd8f4": (1.78, 109.47, 3.575, 0.01, 12, 3.3, 0, 0.1, 2.8685, 2.6205, 2.007), # CN 8
    "Sm8f4": (1.78, 109.47, 3.52, 0.008, 12, 3.3, 0, 0.1, 2.9115, 2.7195, 1.978), # CN 8
    "Eu6f3": (1.60, 90, 3.493, 0.008, 12, 3.3, 0, 0.1, 2.8785, 2.7875, 2.227), # CN 6
    "Eu8f4": (1.74, 109.47, 3.493, 0.008, 12, 3.3, 0, 0.1, 2.8785, 2.7875, 2.227), # CN 8
    "Gd6f3": (1.55, 90, 3.368, 0.009, 12, 3.3, 0, 0.1, 3.1665, 2.9745, 1.968), # CN 6
    "Gd8f4": (1.70, 109.47, 3.368, 0.009, 12, 3.3, 0, 0.1, 3.1665, 2.9745, 1.968), # CN 8
    "Tb8f4": (1.64, 109.47, 3.451, 0.007, 12, 3.3, 0, 0.1, 3.018, 2.834, 1.954), # CN 8
    "Dy6f3": (1.58, 90, 3.428, 0.007, 12, 3.3, 0, 0.1, 3.0555, 2.8715, 1.934), # CN 6
    "Dy8f4": (1.70, 109.47, 3.428, 0.007, 12, 3.3, 0, 0.1, 3.0555, 2.8715, 1.934), # CN 8
    "Ho8f4": (1.70, 109.47, 3.409, 0.007, 12, 3.416, 0, 0.1, 3.127, 2.891, 1.925), # CN 8
    "Er8f4": (1.64, 109.47, 3.391, 0.007, 12, 3.3, 0, 0.1, 3.1865, 2.9145, 1.915), # CN 8
    "Tm8f4": (1.67, 109.47, 3.374, 0.006, 12, 3.3, 0, 0.1, 3.2514, 2.9329, 2), # CN 8
    "Yb6f3": (1.45, 90, 3.355, 0.228, 12, 2.618, 0, 0.1, 3.2889, 2.965, 2.158), # CN 6
    "Yb8f4": (1.62, 109.47, 3.355, 0.228, 12, 2.618, 0, 0.1, 3.2889, 2.965, 2.158), # CN 8
    "Lu8f4": (1.66, 109.47, 3.64, 0.041, 12, 3.271, 0, 0.1, 2.9629, 2.4629, 1.896), # CN 8
    "Hf8f4": (1.46, 109.47, 3.141, 0.072, 12, 3.921, 0, 0.1, 3.7, 3.4, 1.759), # CN 8
    "W_3f2": (1.16, 109.47, 3.069, 0.067, 12, 3.7, 0, 0.1, 4.63, 3.31, 1.538), # CN 4
    "W_4f2": (1.345, 90, 3.069, 0.067, 12, 3.7, 0, 0.1, 4.63, 3.31, 1.538), # CN 4
    "W_8f4": (1.27, 109.47, 3.069, 0.067, 12, 3.7, 0, 0.1, 4.63, 3.31, 1.538), # CN 8 (is 4 in paper, but received e-mail confirmation from Dr. Addicoat) 
    "Re6f3": (1.23, 90.0, 2.954, 0.066, 12, 3.7, 0, 0.1, 3.96, 3.92, 1.6), # CN 4
    "Os4f2": (1.24, 90.0, 3.12, 0.037, 12, 3.7, 0, 0.1, 5.14, 3.63, 1.7), # CN 4
    "Pt4+2": (1.125, 90, 2.754, 0.08, 12, 3.382, 0, 0.1, 4.79, 4.43, 1.557), # CN 4
    "Au1f1": (1.11, 180, 3.293, 0.039, 12, 2.625, 0, 0.1, 4.894, 2.586, 1.618), # CN 2
    "Hg3f2": (1.248, 109.47, 2.705, 0.385, 12, 1.75, 0, 0.1, 6.27, 4.16, 1.6), # CN 4
    "Pb4f2": (1.67, 90.0, 4.297, 0.663, 12, 2.846, 0.1, 0.1, 3.9, 3.53, 1.444), # CN 4
    "U_6f3": (1.65, 90, 3.395, 0.022, 12, 3.9, 0, 0, 3.341, 2.853, 1.713), # CN 6
    "U_8f4": (1.73, 109.47, 3.395, 0.022, 12, 3.9, 0, 0, 3.341, 2.853, 1.713), # CN 8
    "S_3_f": (0.854, 109.47, 4.035, 0.274, 13.969, 2.703, 0.484, 1.25, 6.928, 4.486, 1.047) # CN 3
}
